3-[[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]methyl]-1-benzofuran-2-carboxylic acid

C17H16N2O5 — CID 138044123

IUPAC3-[[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]methyl]-1-benzofuran-2-carboxylic acid
SMILESCc1noc(C)c1CC(=O)NCc1c(C(=O)O)oc2ccccc12
InChIInChI=1S/C17H16N2O5/c1-9-12(10(2)24-19-9)7-15(20)18-8-13-11-5-3-4-6-14(11)23-16(13)17(21)22/h3-6H,7-8H2,1-2H3,(H,18,20)(H,21,22)
InChIKeyZFHIWMTZNBHYEU-UHFFFAOYSA-N
MW328.32 g/mol
LogP2.59
Rot. Bonds5

About 3-[[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]methyl]-1-benzofuran-2-carboxylic acid

3-[[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]methyl]-1-benzofuran-2-carboxylic acid (PubChem CID 138044123) has the molecular formula C17H16N2O5 and a molecular weight of 328.32 g/mol. Its IUPAC name is 3-[[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]methyl]-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name3-[[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]methyl]-1-benzofuran-2-carboxylic acid
PubChem CID138044123
Molecular FormulaC17H16N2O5
Molecular Weight328.32 g/mol
Exact Mass328.11
IUPAC Name3-[[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]methyl]-1-benzofuran-2-carboxylic acid
SMILESCc1noc(C)c1CC(=O)NCc1c(C(=O)O)oc2ccccc12
InChIInChI=1S/C17H16N2O5/c1-9-12(10(2)24-19-9)7-15(20)18-8-13-11-5-3-4-6-14(11)23-16(13)17(21)22/h3-6H,7-8H2,1-2H3,(H,18,20)(H,21,22)
InChIKeyZFHIWMTZNBHYEU-UHFFFAOYSA-N
XLogP2.59
TPSA105.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-2-(3,5-dimethyl-1,2-oxazol-4-yl)acetamide
CID 18194355
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]acetamide
CID 31787549
N-[(2-chloro-6-methylphenyl)methyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)acetamide
CID 23654563
N-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-2-oxoethyl]benzamide
CID 47935404
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(4-methoxyphenyl)methyl]acetamide
CID 30272063
3-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]-2-phenylpropanoic acid
CID 119254605
5-[[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]methyl]-2-methoxybenzoic acid
CID 75459956
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(2-morpholin-4-ylsulfonylphenyl)methyl]acetamide
CID 24582298
3-(propylaminomethyl)-1-benzofuran-2-carboxylic acid
CID 103235081
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(3-hydroxy-3-phenylpropyl)acetamide
CID 111471637
N-[(2-chloro-6-methoxyphenyl)methyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)acetamide
CID 99834666
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(1H-pyrazol-5-ylmethyl)acetamide
CID 47205239

Frequently Asked Questions

What is the IUPAC name of 3-[[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]methyl]-1-benzofuran-2-carboxylic acid?
The IUPAC name of 3-[[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]methyl]-1-benzofuran-2-carboxylic acid (CID 138044123) is 3-[[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]methyl]-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 3-[[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]methyl]-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 3-[[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]methyl]-1-benzofuran-2-carboxylic acid is Cc1noc(C)c1CC(=O)NCc1c(C(=O)O)oc2ccccc12.
What is the InChIKey of 3-[[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]methyl]-1-benzofuran-2-carboxylic acid?
The InChIKey is ZFHIWMTZNBHYEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O5/c1-9-12(10(2)24-19-9)7-15(20)18-8-13-11-5-3-4-6-14(11)23-16(13)17(21)22/h3-6H,7-8H2,1-2H3,(H,18,20)(H,21,22).
What are the key properties of 3-[[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]methyl]-1-benzofuran-2-carboxylic acid?
3-[[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]methyl]-1-benzofuran-2-carboxylic acid has a molecular weight of 328.32 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]methyl]-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 138044123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).